MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01344308

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CCC(O)=O)c1ccccc1OCC

InChI:

InChI=1/C11H14O4/c1-2-14-9-5-3-4-6-10(9)15-8-7-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8948 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.69061	SlogP: 1.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0221306	Sterimol/B1: 1.969	Sterimol/B2: 2.37813	Sterimol/B3: 2.37819
Sterimol/B4: 8.20948	Sterimol/L: 13.8079

Surface and Volume Properties
Accessible surface: 446.307	Positive charged surface: 295.016	Negative charged surface: 151.29	Volume: 202.875
Hydrophobic surface: 313.924	Hydrophilic surface: 132.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01344309
ENAMINE-ZINC03274028